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The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.
Fanfrlík, Jindrich; Ruiz, Francesc X; Kadlcíková, Aneta; Rezác, Jan; Cousido-Siah, Alexandra; Mitschler, André; Haldar, Susanta; Lepsík, Martin; Kolár, Michal H; Majer, Pavel; Podjarny, Alberto D; Hobza, Pavel.
Afiliação
  • Fanfrlík J; †Institute of Organic Chemistry and Biochemistry (IOCB) and Gilead Science and IOCB Research Center, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic.
  • Ruiz FX; ‡Department of Integrative Biology, IGBMC, CNRS, INSERM, UdS, 1 rue Laurent Fries 67404, Illkirch CEDEX, France.
  • Kadlcíková A; †Institute of Organic Chemistry and Biochemistry (IOCB) and Gilead Science and IOCB Research Center, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic.
  • Rezác J; †Institute of Organic Chemistry and Biochemistry (IOCB) and Gilead Science and IOCB Research Center, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic.
  • Cousido-Siah A; ‡Department of Integrative Biology, IGBMC, CNRS, INSERM, UdS, 1 rue Laurent Fries 67404, Illkirch CEDEX, France.
  • Mitschler A; ‡Department of Integrative Biology, IGBMC, CNRS, INSERM, UdS, 1 rue Laurent Fries 67404, Illkirch CEDEX, France.
  • Haldar S; †Institute of Organic Chemistry and Biochemistry (IOCB) and Gilead Science and IOCB Research Center, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic.
  • Lepsík M; †Institute of Organic Chemistry and Biochemistry (IOCB) and Gilead Science and IOCB Research Center, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic.
  • Kolár MH; †Institute of Organic Chemistry and Biochemistry (IOCB) and Gilead Science and IOCB Research Center, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic.
  • Majer P; §Institute of Neuroscience and Medicine (INM-9) and Institute for Advanced Simulations (IAS-5), Forschungszentrum Jülich GmbH, 52428 Jülich, Germany.
  • Podjarny AD; †Institute of Organic Chemistry and Biochemistry (IOCB) and Gilead Science and IOCB Research Center, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic.
  • Hobza P; ‡Department of Integrative Biology, IGBMC, CNRS, INSERM, UdS, 1 rue Laurent Fries 67404, Illkirch CEDEX, France.
ACS Chem Biol ; 10(7): 1637-42, 2015 Jul 17.
Article em En | MEDLINE | ID: mdl-25919404
ABSTRACT
The effect of halogen-to-hydrogen bond substitution on the binding energetics and biological activity of a human aldose reductase inhibitor has been studied using X-ray crystallography, IC50 measurements, advanced binding free energy calculations, and simulations. The replacement of Br or I atoms by an amine (NH2) group has not induced changes in the original geometry of the complex, which made it possible to study the isolated features of selected noncovalent interactions in a biomolecular complex.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Aldeído Redutase / Inibidores Enzimáticos Limite: Humans Idioma: En Revista: ACS Chem Biol Ano de publicação: 2015 Tipo de documento: Article
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Aldeído Redutase / Inibidores Enzimáticos Limite: Humans Idioma: En Revista: ACS Chem Biol Ano de publicação: 2015 Tipo de documento: Article